(4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C34H30N4O4 — CID 124818016

About (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 124818016) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 124818016
• Molecular Formula: C34H30N4O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.23
• IUPAC Name: (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: COc1ccccc1N1CCN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1
• InChI: InChI=1S/C34H30N4O4/c1-42-29-19-11-10-18-28(29)35-20-21-36-27-17-9-8-12-24(27)22-34(30(36)23-35)31(39)37(25-13-4-2-5-14-25)33(41)38(32(34)40)26-15-6-3-7-16-26/h2-19,30H,20-23H2,1H3/t30-/m1/s1
• InChIKey: JHJBUKXWODLPLO-SSEXGKCCSA-N
• XLogP: 5.13
• TPSA: 73.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 124818016) is (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is COc1ccccc1N1CCN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1.

What is the InChIKey of (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is JHJBUKXWODLPLO-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-42-29-19-11-10-18-28(29)35-20-21-36-27-17-9-8-12-24(27)22-34(30(36)23-35)31(39)37(25-13-4-2-5-14-25)33(41)38(32(34)40)26-15-6-3-7-16-26/h2-19,30H,20-23H2,1H3/t30-/m1/s1.

What are the key properties of (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 558.64 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 124818016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).